Structure Database (LMSD)

O O O O O O O HO O OH OH O O O O O
Common Name
PAT16(22:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/25:1(2E)(2Me,4Me[S],6Me[S]))
Systematic Name
2-O-hexadecanoyl-3-O-(2,4S,6S-trimethyl-2E-docosenoyl)-6-O-(2,4S,6S-trimethyl-2E-docosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-docosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000024
Formula
C131H242O16
Exact Mass
Calculate m/z
2071.81229
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Saccharolipids [SL]
Acyltrehaloses [SL03]

String Representations

InChiKey (Click to copy)
JGIAHEANFWKJDV-QPCBWBKLSA-N
InChi (Click to copy)
InChI=1S/C131H242O16/c1-18-23-28-33-38-43-48-53-57-58-59-64-68-73-78-81-86-91-106(7)96-110(11)100-114(15)127(137)144-122-117(103-132)141-130(124(121(122)135)146-129(139)116(17)102-112(13)98-108(9)93-88-83-77-72-67-63-56-51-46-41-36-31-26-21-4)147-131-125(143-119(133)94-89-84-79-74-69-60-52-47-42-37-32-27-22-5)123(145-128(138)115(16)101-111(12)97-107(8)92-87-82-76-71-66-62-55-50-45-40-35-30-25-20-3)120(134)118(142-131)104-140-126(136)113(14)99-109(10)95-105(6)90-85-80-75-70-65-61-54-49-44-39-34-29-24-19-2/h99-102,105-112,117-118,120-125,130-132,134-135H,18-98,103-104H2,1-17H3/b113-99+,114-100+,115-101+,116-102+/t105-,106-,107-,108-,109-,110-,111-,112-,117+,118+,120+,121-,122+,123-,124+,125+,130+,131+/m0/s1
SMILES (Click to copy)
O1[C@H](CO)[C@@H](OC(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)=O)[C@@H]([C@@H](OC(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)=O)[C@H]1O[C@H]1O[C@H](COC(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)=O)[C@@H](O)[C@H](OC(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)=O)[C@H]1OC(CCCCCCCCCCCCCCC)=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycobacterium (#1763)
Actinomycetia (#1760)
Mycobacterial polyacyltrehalose generated by computational means

Other Databases

PubChem CID
52929861

Calculated Physicochemical Properties

Heavy Atoms 147
Rings 2
Aromatic Rings 0
Rotatable Bonds 107
Van der Waals Molecular Volume 2367.02
Topological Polar Surface Area 224.02
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 16
logP 41.36
Molar Refractivity 624.77

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Created at
-
Updated at
18th Nov 2021